#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201413
loop_
_publ_author_name
'Miyazaki, Eigo'
'Kaku, Ayaka'
'Mori, Hiroki'
'Iwatani, Masahito'
'Takimiya, Kazuo'
_publ_section_title
;
 5-Hexylthiophene-fused porphyrazines: new soluble phthalocyanines for
 solution-processed organic electronic devices
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5913
_journal_paper_doi               10.1039/b910824f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C48 H56 Cu N8 S4 '
_chemical_formula_sum            'C48 H56 Cu N8 S4'
_chemical_formula_weight         936.79
_chemical_name_common            C6-CuTPz
_chemical_name_systematic
; 
C6-CuTPz
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.433(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.173(8)
_cell_length_b                   6.043(3)
_cell_length_c                   22.627(13)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     2284(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_av_sigmaI/netI    0.3198
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5199
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         21633
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.658
_refine_ls_R_factor_all          0.2808
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                956
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910824f.txt
_cod_data_source_block           C6-CuTPz
_cod_database_code               7201413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5287(4) 0.0996(11) 0.4268(2) 0.0851(17) Uani 1 1 d . A .
Cu1 Cu 0.5000 0.0000 0.5000 0.0889(5) Uani 1 2 d S . .
N2 N 0.6266(4) -0.1836(12) 0.4179(3) 0.0894(18) Uani 1 1 d . A .
N3 N 0.5727(3) -0.2451(9) 0.5053(3) 0.0828(17) Uani 1 1 d . A .
N4 N 0.5517(4) -0.4343(10) 0.5958(3) 0.0916(19) Uani 1 1 d . . .
S1 S 0.5460(6) 0.4944(14) 0.2901(4) 0.1119(18) Uani 0.50 1 d PD A 2
S2 S 0.6517(4) 0.1388(12) 0.2981(3) 0.0857(13) Uani 0.50 1 d PD A 1
S3 S 0.7362(5) -0.6562(10) 0.4649(3) 0.120(2) Uani 0.50 1 d PD A 2
S4 S 0.6934(4) -0.7970(9) 0.5664(2) 0.0779(12) Uani 0.50 1 d PD A 1
C1 C 0.5022(5) 0.2876(15) 0.3950(3) 0.090(2) Uani 1 1 d . . .
C2 C 0.5430(5) 0.3092(13) 0.3454(3) 0.088(2) Uani 1 1 d D . .
C3 C 0.6193(12) 0.322(3) 0.2739(10) 0.1119(18) Uani 0.50 1 d PD A 2
C4 C 0.6417(16) 0.136(5) 0.3071(12) 0.1119(18) Uani 0.50 1 d PD A 2
H2 H 0.6803 0.0332 0.3027 0.134 Uiso 0.50 1 calc PR A 2
C5 C 0.5925(4) 0.1335(13) 0.3504(3) 0.085(2) Uani 1 1 d D A .
C6 C 0.6110(11) 0.385(2) 0.2685(9) 0.0857(13) Uani 0.50 1 d PD A 1
C7 C 0.5535(17) 0.460(4) 0.3002(12) 0.0857(13) Uani 0.50 1 d PD A 1
H3 H 0.5259 0.5927 0.2920 0.103 Uiso 0.50 1 calc PR A 1
C8 C 0.5849(5) -0.0054(16) 0.4011(3) 0.090(2) Uani 1 1 d . . .
C9 C 0.6205(5) -0.2974(14) 0.4664(4) 0.088(2) Uani 1 1 d . . .
C10 C 0.6668(4) -0.4904(13) 0.4865(3) 0.0846(19) Uani 1 1 d D A .
C11 C 0.7329(12) -0.814(3) 0.5284(7) 0.120(2) Uani 0.50 1 d PD A 2
C12 C 0.6865(16) -0.758(4) 0.5653(12) 0.120(2) Uani 0.50 1 d PD A 2
H4 H 0.6813 -0.8289 0.6006 0.144 Uiso 0.50 1 calc PR A 2
C13 C 0.6466(4) -0.5641(13) 0.5385(3) 0.088(2) Uani 1 1 d D . .
C14 C 0.7464(9) -0.820(3) 0.5099(6) 0.0779(12) Uani 0.50 1 d PD A 1
C15 C 0.7299(15) -0.616(3) 0.4779(11) 0.0779(12) Uani 0.50 1 d PD A 1
H5 H 0.7612 -0.5687 0.4518 0.094 Uiso 0.50 1 calc PR A 1
C16 C 0.5858(5) -0.4086(13) 0.5484(4) 0.086(2) Uani 1 1 d . A .
C17 C 0.6436(6) 0.459(2) 0.2203(4) 0.149(4) Uani 1 1 d . . .
H6 H 0.6016 0.5784 0.1977 0.169 Uiso 1 1 d . . .
H7 H 0.6519 0.3702 0.1915 0.169 Uiso 1 1 d . . .
C18 C 0.7099(7) 0.6069(14) 0.2376(4) 0.133(3) Uani 1 1 d . A .
H8 H 0.7062 0.7163 0.2679 0.139 Uiso 1 1 d . . .
H9 H 0.7565 0.5102 0.2596 0.139 Uiso 1 1 d . . .
C19 C 0.7522(6) 0.7281(17) 0.1973(4) 0.128(3) Uani 1 1 d . . .
H10 H 0.7100 0.8295 0.1728 0.129 Uiso 1 1 d . . .
H11 H 0.7637 0.6278 0.1672 0.129 Uiso 1 1 d . . .
C20 C 0.8235(7) 0.8714(16) 0.2196(4) 0.148(4) Uani 1 1 d . A .
H12 H 0.8100 0.9648 0.2498 0.154 Uiso 1 1 d . . .
H13 H 0.8638 0.7677 0.2405 0.154 Uiso 1 1 d . . .
C21 C 0.8602(6) 0.992(2) 0.1823(4) 0.143(3) Uani 1 1 d . . .
H14 H 0.8188 1.1044 0.1593 0.145 Uiso 1 1 d . . .
H15 H 0.8737 0.9086 0.1509 0.145 Uiso 1 1 d . . .
C22 C 0.9278(7) 1.1376(17) 0.2067(4) 0.153(4) Uani 1 1 d . A .
H16 H 0.9467 1.2173 0.1769 0.146 Uiso 1 1 d . . .
H17 H 0.9163 1.2357 0.2361 0.146 Uiso 1 1 d . . .
H18 H 0.9713 1.0404 0.2275 0.146 Uiso 1 1 d . . .
C23 C 0.8020(6) -1.0065(17) 0.5166(5) 0.172(4) Uani 1 1 d . . .
H19 H 0.8101 -0.9980 0.4717 0.162 Uiso 1 1 d . . .
H20 H 0.7748 -1.1341 0.5174 0.162 Uiso 1 1 d . . .
C24 C 0.8785(6) -0.9850(16) 0.5567(3) 0.124(3) Uani 1 1 d . A .
H21 H 0.9028 -0.8465 0.5516 0.113 Uiso 1 1 d . . .
H22 H 0.8683 -0.9887 0.5965 0.113 Uiso 1 1 d . . .
C25 C 0.9369(7) -1.1796(16) 0.5507(5) 0.143(4) Uani 1 1 d . . .
H23 H 0.9447 -1.1675 0.5093 0.135 Uiso 1 1 d . . .
H24 H 0.9071 -1.3138 0.5517 0.135 Uiso 1 1 d . . .
C26 C 1.0138(8) -1.170(2) 0.5965(5) 0.188(5) Uani 1 1 d . A .
H25 H 1.0403 -1.0338 0.5927 0.182 Uiso 1 1 d . . .
H26 H 1.0002 -1.1629 0.6370 0.182 Uiso 1 1 d . . .
C27 C 1.0685(9) -1.368(3) 0.5917(5) 0.285(11) Uani 1 1 d . . .
H27 H 1.0813 -1.3664 0.5525 0.232 Uiso 1 1 d . . .
H28 H 1.0259 -1.5087 0.5825 0.232 Uiso 1 1 d . . .
C28 C 1.1182(11) -1.448(3) 0.6307(7) 0.292(10) Uani 1 1 d . A .
H29 H 1.1609 -1.3145 0.6402 0.248 Uiso 1 1 d . . .
H30 H 1.1054 -1.4572 0.6702 0.248 Uiso 1 1 d . . .
H31 H 1.1496 -1.5644 0.6249 0.248 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 109.8(7) . . yes
C1 N1 Cu1 126.2(5) . . yes
C8 N1 Cu1 123.8(5) . . yes
N3 Cu1 N3 180.0(2) 3_656 . yes
N3 Cu1 N1 90.1(3) 3_656 3_656 yes
N3 Cu1 N1 89.9(3) . 3_656 yes
N3 Cu1 N1 89.9(3) 3_656 . yes
N3 Cu1 N1 90.1(3) . . yes
N1 Cu1 N1 179.999(1) 3_656 . yes
C8 N2 C9 121.9(7) . . yes
C16 N3 C9 105.5(7) . . yes
C16 N3 Cu1 126.7(5) . . yes
C9 N3 Cu1 127.8(6) . . yes
C1 N4 C16 119.7(6) 3_656 . yes
C2 S1 C3 84.7(10) . . yes
C6 S2 C5 91.9(8) . . yes
C10 S3 C11 85.7(9) . . yes
C13 S4 C14 94.5(7) . . yes
N4 C1 N1 129.0(7) 3_656 . yes
N4 C1 C2 122.4(8) 3_656 . yes
N1 C1 C2 108.6(7) . . yes
C5 C2 C7 112.6(12) . . yes
C5 C2 C1 105.6(7) . . yes
C7 C2 C1 141.2(13) . . yes
C5 C2 S1 117.3(6) . . yes
C7 C2 S1 5.6(14) . . yes
C1 C2 S1 137.0(7) . . yes
C4 C3 C17 139.3(17) . . yes
C4 C3 S1 120.4(19) . . yes
C17 C3 S1 100.3(11) . . yes
C3 C4 C5 104(2) . . yes
C2 C5 C4 113.2(13) . . yes
C2 C5 C8 110.7(7) . . yes
C4 C5 C8 136.1(14) . . yes
C2 C5 S2 112.7(6) . . yes
C4 C5 S2 0.5(13) . . yes
C8 C5 S2 136.5(7) . . yes
C17 C6 C7 137.4(15) . . yes
C17 C6 S2 112.3(11) . . yes
C7 C6 S2 110.2(16) . . yes
C2 C7 C6 112(2) . . yes
N2 C8 N1 130.2(7) . . yes
N2 C8 C5 124.4(8) . . yes
N1 C8 C5 105.3(7) . . yes
N2 C9 N3 126.1(8) . . yes
N2 C9 C10 123.1(8) . . yes
N3 C9 C10 110.8(7) . . yes
C15 C10 C13 107.9(11) . . yes
C15 C10 C9 143.7(11) . . yes
C13 C10 C9 107.9(6) . . yes
C15 C10 S3 8.9(14) . . yes
C13 C10 S3 112.6(7) . . yes
C9 C10 S3 139.5(7) . . yes
C12 C11 C23 143.7(16) . . yes
C12 C11 S3 121.5(18) . . yes
C23 C11 S3 94.9(11) . . yes
C11 C12 C13 104(2) . . yes
C10 C13 C12 116.1(13) . . yes
C10 C13 C16 104.7(7) . . yes
C12 C13 C16 139.2(14) . . yes
C10 C13 S4 113.6(6) . . yes
C12 C13 S4 3.0(13) . . yes
C16 C13 S4 141.6(7) . . yes
C15 C14 C23 140.1(14) . . yes
C15 C14 S4 103.1(13) . . yes
C23 C14 S4 115.3(11) . . yes
C10 C15 C14 118.4(18) . . yes
N4 C16 N3 128.4(7) . . yes
N4 C16 C13 120.5(8) . . yes
N3 C16 C13 111.1(7) . . yes
C6 C17 C18 114.9(10) . . yes
C6 C17 C3 14.1(9) . . yes
C18 C17 C3 116.6(10) . . yes
C17 C18 C19 127.8(8) . . yes
C18 C19 C20 124.1(8) . . yes
C21 C20 C19 123.9(9) . . yes
C20 C21 C22 121.6(8) . . yes
C24 C23 C14 118.8(10) . . yes
C24 C23 C11 114.0(9) . . yes
C14 C23 C11 16.4(7) . . yes
C23 C24 C25 113.0(9) . . yes
C26 C25 C24 113.1(10) . . yes
C25 C26 C27 112.2(13) . . yes
C28 C27 C26 127.8(16) . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.365(9) . yes
N1 C8 1.390(9) . yes
N1 Cu1 1.932(5) . yes
Cu1 N3 1.923(6) 3_656 yes
Cu1 N3 1.923(6) . yes
Cu1 N1 1.932(5) 3_656 yes
N2 C8 1.300(9) . yes
N2 C9 1.320(8) . yes
N3 C16 1.370(8) . yes
N3 C9 1.373(8) . yes
N4 C1 1.333(9) 3_656 yes
N4 C16 1.345(8) . yes
S1 C2 1.687(9) . yes
S1 C3 1.738(15) . yes
S2 C6 1.714(12) . yes
S2 C5 1.731(9) . yes
S3 C10 1.714(9) . yes
S3 C11 1.736(15) . yes
S4 C13 1.669(10) . yes
S4 C14 1.738(11) . yes
C1 N4 1.333(8) 3_656 yes
C1 C2 1.461(9) . yes
C2 C5 1.348(9) . yes
C2 C7 1.411(18) . yes
C3 C4 1.358(18) . yes
C3 C17 1.60(3) . yes
C4 C5 1.437(17) . yes
C5 C8 1.451(9) . yes
C6 C17 1.41(2) . yes
C6 C7 1.421(19) . yes
C9 C10 1.425(9) . yes
C10 C15 1.374(16) . yes
C10 C13 1.375(8) . yes
C11 C12 1.323(18) . yes
C11 C23 1.73(2) . yes
C12 C13 1.419(18) . yes
C13 C16 1.459(9) . yes
C14 C15 1.426(18) . yes
C14 C23 1.461(17) . yes
C17 C18 1.428(11) . yes
C18 C19 1.484(11) . yes
C19 C20 1.489(11) . yes
C20 C21 1.373(10) . yes
C21 C22 1.460(12) . yes
C23 C24 1.419(11) . yes
C24 C25 1.572(11) . yes
C25 C26 1.478(14) . yes
C26 C27 1.543(17) . yes
C27 C28 1.179(14) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 Cu1 N3 3.6(6) . . . 3_656 yes
C8 N1 Cu1 N3 178.9(6) . . . 3_656 yes
C1 N1 Cu1 N3 -176.4(6) . . . . yes
C8 N1 Cu1 N3 -1.1(6) . . . . yes
C1 N1 Cu1 N1 -73(15) . . . 3_656 yes
C8 N1 Cu1 N1 103(15) . . . 3_656 yes
N3 Cu1 N3 C16 -131(7) 3_656 . . . yes
N1 Cu1 N3 C16 1.7(5) 3_656 . . . yes
N1 Cu1 N3 C16 -178.3(5) . . . . yes
N3 Cu1 N3 C9 47(7) 3_656 . . . yes
N1 Cu1 N3 C9 179.6(6) 3_656 . . . yes
N1 Cu1 N3 C9 -0.4(6) . . . . yes
C8 N1 C1 N4 179.6(7) . . . 3_656 yes
Cu1 N1 C1 N4 -4.6(11) . . . 3_656 yes
C8 N1 C1 C2 0.0(8) . . . . yes
Cu1 N1 C1 C2 175.8(4) . . . . yes
N4 C1 C2 C5 179.8(7) 3_656 . . . yes
N1 C1 C2 C5 -0.5(8) . . . . yes
N4 C1 C2 C7 9(3) 3_656 . . . yes
N1 C1 C2 C7 -171(2) . . . . yes
N4 C1 C2 S1 3.6(13) 3_656 . . . yes
N1 C1 C2 S1 -176.7(8) . . . . yes
C3 S1 C2 C5 -0.4(8) . . . . yes
C3 S1 C2 C7 34(16) . . . . yes
C3 S1 C2 C1 175.5(11) . . . . yes
C2 S1 C3 C4 -0.2(14) . . . . yes
C2 S1 C3 C17 -177.2(12) . . . . yes
C17 C3 C4 C5 176(2) . . . . yes
S1 C3 C4 C5 1(2) . . . . yes
C7 C2 C5 C4 -2(2) . . . . yes
C1 C2 C5 C4 -176.2(14) . . . . yes
S1 C2 C5 C4 0.9(17) . . . . yes
C7 C2 C5 C8 174.6(15) . . . . yes
C1 C2 C5 C8 0.9(8) . . . . yes
S1 C2 C5 C8 177.9(6) . . . . yes
C7 C2 C5 S2 -2.3(17) . . . . yes
C1 C2 C5 S2 -176.0(5) . . . . yes
S1 C2 C5 S2 1.1(9) . . . . yes
C3 C4 C5 C2 -1(2) . . . . yes
C3 C4 C5 C8 -177.0(10) . . . . yes
C6 S2 C5 C2 0.8(7) . . . . yes
C6 S2 C5 C8 -174.9(10) . . . . yes
C5 S2 C6 C17 -179.6(12) . . . . yes
C5 S2 C6 C7 0.8(13) . . . . yes
C5 C2 C7 C6 3(2) . . . . yes
C1 C2 C7 C6 173.2(10) . . . . yes
S1 C2 C7 C6 -145(18) . . . . yes
C17 C6 C7 C2 178(2) . . . . yes
S2 C6 C7 C2 -2(2) . . . . yes
C9 N2 C8 N1 -0.5(12) . . . . yes
C9 N2 C8 C5 176.2(6) . . . . yes
C1 N1 C8 N2 177.7(8) . . . . yes
Cu1 N1 C8 N2 1.8(11) . . . . yes
C1 N1 C8 C5 0.6(8) . . . . yes
Cu1 N1 C8 C5 -175.4(4) . . . . yes
C2 C5 C8 N2 -178.3(7) . . . . yes
C4 C5 C8 N2 -2(2) . . . . yes
S2 C5 C8 N2 -2.5(13) . . . . yes
C2 C5 C8 N1 -0.9(8) . . . . yes
C4 C5 C8 N1 175.2(19) . . . . yes
S2 C5 C8 N1 174.9(7) . . . . yes
C8 N2 C9 N3 -1.4(11) . . . . yes
C8 N2 C9 C10 -178.5(7) . . . . yes
C16 N3 C9 N2 180.0(7) . . . . yes
Cu1 N3 C9 N2 1.7(10) . . . . yes
C16 N3 C9 C10 -2.6(7) . . . . yes
Cu1 N3 C9 C10 179.1(4) . . . . yes
N2 C9 C10 C15 10(3) . . . . yes
N3 C9 C10 C15 -168(2) . . . . yes
N2 C9 C10 C13 178.8(6) . . . . yes
N3 C9 C10 C13 1.3(8) . . . . yes
N2 C9 C10 S3 -3.1(13) . . . . yes
N3 C9 C10 S3 179.4(7) . . . . yes
C11 S3 C10 C15 59(7) . . . . yes
C11 S3 C10 C13 -0.1(7) . . . . yes
C11 S3 C10 C9 -178.1(10) . . . . yes
C10 S3 C11 C12 -0.8(11) . . . . yes
C10 S3 C11 C23 179.8(8) . . . . yes
C23 C11 C12 C13 -179.6(17) . . . . yes
S3 C11 C12 C13 1.4(18) . . . . yes
C15 C10 C13 C12 -7.1(18) . . . . yes
C9 C10 C13 C12 179.5(14) . . . . yes
S3 C10 C13 C12 0.9(15) . . . . yes
C15 C10 C13 C16 173.9(13) . . . . yes
C9 C10 C13 C16 0.5(7) . . . . yes
S3 C10 C13 C16 -178.1(5) . . . . yes
C15 C10 C13 S4 -9.0(15) . . . . yes
C9 C10 C13 S4 177.6(5) . . . . yes
S3 C10 C13 S4 -1.0(7) . . . . yes
C11 C12 C13 C10 -1.4(19) . . . . yes
C11 C12 C13 C16 177.2(10) . . . . yes
C11 C12 C13 S4 35(25) . . . . yes
C14 S4 C13 C10 0.1(7) . . . . yes
C14 S4 C13 C12 -144(26) . . . . yes
C14 S4 C13 C16 175.6(10) . . . . yes
C13 S4 C14 C15 8.3(14) . . . . yes
C13 S4 C14 C23 177.4(11) . . . . yes
C13 C10 C15 C14 17(3) . . . . yes
C9 C10 C15 C14 -173.8(11) . . . . yes
S3 C10 C15 C14 -107(8) . . . . yes
C23 C14 C15 C10 179.3(15) . . . . yes
S4 C14 C15 C10 -16(2) . . . . yes
C1 N4 C16 N3 -0.3(11) 3_656 . . . yes
C1 N4 C16 C13 178.2(6) 3_656 . . . yes
C9 N3 C16 N4 -178.4(7) . . . . yes
Cu1 N3 C16 N4 -0.2(10) . . . . yes
C9 N3 C16 C13 2.9(7) . . . . yes
Cu1 N3 C16 C13 -178.8(4) . . . . yes
C10 C13 C16 N4 179.1(6) . . . . yes
C12 C13 C16 N4 0(2) . . . . yes
S4 C13 C16 N4 3.4(13) . . . . yes
C10 C13 C16 N3 -2.2(8) . . . . yes
C12 C13 C16 N3 179.1(18) . . . . yes
S4 C13 C16 N3 -177.9(7) . . . . yes
C7 C6 C17 C18 86(2) . . . . yes
S2 C6 C17 C18 -93.3(13) . . . . yes
C7 C6 C17 C3 -174(7) . . . . yes
S2 C6 C17 C3 7(5) . . . . yes
C4 C3 C17 C6 -169(7) . . . . yes
S1 C3 C17 C6 7(5) . . . . yes
C4 C3 C17 C18 -82(3) . . . . yes
S1 C3 C17 C18 93.9(12) . . . . yes
C6 C17 C18 C19 -174.1(10) . . . . yes
C3 C17 C18 C19 170.4(10) . . . . yes
C17 C18 C19 C20 -177.2(10) . . . . yes
C18 C19 C20 C21 -176.8(9) . . . . yes
C19 C20 C21 C22 177.1(10) . . . . yes
C15 C14 C23 C24 82(3) . . . . yes
S4 C14 C23 C24 -81.4(14) . . . . yes
C15 C14 C23 C11 159(5) . . . . yes
S4 C14 C23 C11 -4(3) . . . . yes
C12 C11 C23 C24 -74(2) . . . . yes
S3 C11 C23 C24 105.3(11) . . . . yes
C12 C11 C23 C14 175(5) . . . . yes
S3 C11 C23 C14 -6(3) . . . . yes
C14 C23 C24 C25 -169.8(9) . . . . yes
C11 C23 C24 C25 172.6(8) . . . . yes
C23 C24 C25 C26 -174.3(9) . . . . yes
C24 C25 C26 C27 177.3(8) . . . . yes
C25 C26 C27 C28 -153(2) . . . . yes
